INSTALLATION

Python-based Informatics Kit for the Analysis of Chemical Units

Step 1: Make a conda environment:

conda create -n pikachu python>=3.9
conda activate pikachu

Step 2: install pip:

conda install pip

Step 3: Install PIKAChU:

pip install pikachu-chem

GETTING STARTED

Step 1: Open python or initiate an empty .py file.

Step 2: Import required modules to visualise your first structure:

from pikachu.general import draw_smiles

Step 3: Load your SMILES string of interest and draw it!

smiles = draw_smiles("CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C")

Step 4: Play around with the other functions in pikachu.general. For guidance, refer to documentation in the wiki and function descriptors.

Citation

Terlouw, Barbara R., Sophie PJM Vromans, and Marnix H. Medema. "PIKAChU: a Python-based informatics kit for analysing chemical units." Journal of Cheminformatics 14.1 (2022): 34.